GENERAL INFO

Title: benomyl_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251753
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pla Terrada, Paula
Formula: C14H18N4O3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -989.398792284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3401 1.4361 0.4708 1.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8749 -123.1972 -127.0494 -4.1215 3.8980 -1.2154

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Energies

Energy Value Units
SCF Done: -989.398792284 Eh
Zero-point correction 0.318194 Eh
Thermal correction to Energy 0.338133 Eh
Thermal correction to Enthalpy 0.339077 Eh
Thermal correction to Gibbs Free Energy 0.267303 Eh
Sum of electronic and zero-point Energies -989.080598 Eh
Sum of electronic and thermal Energies -989.060660 Eh
Sum of electronic and thermal Enthalpies -989.059715 Eh
Sum of electronic and thermal Free Energies -989.131489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3401 1.4361 0.4708 1.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8749 -123.1972 -127.0494 -4.1215 3.8980 -1.2154

JOB |

Energies

Energy Value Units
SCF Done: -989.398792284 Eh

Energy Value Units
HF -989.3987923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3401 1.4361 0.4708 1.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8749 -123.1972 -127.0494 -4.1215 3.8980 -1.2154

JOB |

Energies

Energy Value Units
SCF Done: -989.398792284 Eh

Energy Value Units
HF -989.3987923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3401 1.4361 0.4708 1.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8749 -123.1972 -127.0494 -4.1215 3.8980 -1.2154

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -989.468750407 Eh

Energy Value Units
HF -989.4687504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2011 1.3722 0.4202 1.4491

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0219 -123.5434 -126.5558 -3.9760 3.8102 -1.3178

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